(3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C38H54BrN5O7 — CID 58419547

IUPAC(3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(=O)CBr)cc(N(C)C)c1
InChIInChI=1S/C38H54BrN5O7/c1-21-29-16-26(38(29,3)4)17-30(21)42-37(49)34-33(22(2)46)31(20-45)51-44(34)19-23-9-8-10-28(35(23)50-7)24-13-25(15-27(14-24)43(5)6)36(48)41-12-11-40-32(47)18-39/h8-10,13-15,21-22,26,29-31,33-34,45-46H,11-12,16-20H2,1-7H3,(H,40,47)(H,41,48)(H,42,49)/t21-,22-,26+,29-,30-,31-,33+,34-/m0/s1
InChIKeyZNUKCBOKHCFRCS-DPJSTWSISA-N
MW772.78 g/mol
LogP3.33
Rot. Bonds14

About (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419547) has the molecular formula C38H54BrN5O7 and a molecular weight of 772.78 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419547
Molecular FormulaC38H54BrN5O7
Molecular Weight772.78 g/mol
Exact Mass771.32
IUPAC Name(3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(=O)CBr)cc(N(C)C)c1
InChIInChI=1S/C38H54BrN5O7/c1-21-29-16-26(38(29,3)4)17-30(21)42-37(49)34-33(22(2)46)31(20-45)51-44(34)19-23-9-8-10-28(35(23)50-7)24-13-25(15-27(14-24)43(5)6)36(48)41-12-11-40-32(47)18-39/h8-10,13-15,21-22,26,29-31,33-34,45-46H,11-12,16-20H2,1-7H3,(H,40,47)(H,41,48)(H,42,49)/t21-,22-,26+,29-,30-,31-,33+,34-/m0/s1
InChIKeyZNUKCBOKHCFRCS-DPJSTWSISA-N
XLogP3.33
TPSA152.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.78
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419547) is (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(=O)CBr)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is ZNUKCBOKHCFRCS-DPJSTWSISA-N. The full InChI is InChI=1S/C38H54BrN5O7/c1-21-29-16-26(38(29,3)4)17-30(21)42-37(49)34-33(22(2)46)31(20-45)51-44(34)19-23-9-8-10-28(35(23)50-7)24-13-25(15-27(14-24)43(5)6)36(48)41-12-11-40-32(47)18-39/h8-10,13-15,21-22,26,29-31,33-34,45-46H,11-12,16-20H2,1-7H3,(H,40,47)(H,41,48)(H,42,49)/t21-,22-,26+,29-,30-,31-,33+,34-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 772.78 g/mol, XLogP of 3.33, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-[2-[(2-bromoacetyl)amino]ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).